Isobutyl N-methylanthranilate
Basic information
- CAS
65505-24-0- Standard SMILES
CNc1ccccc1C(=O)OCC(C)C- InChIKey
WKYZGTHZBSYUFI-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Overview
Isobutyl N-methylanthranilate is a benzoate ester.
Names & identifiers
- Preferred name
- Isobutyl N-methylanthranilate
- IUPAC
- 2-methylpropyl 2-(methylamino)benzoate
- English name
- isobutyl 2-(methylamino)benzoate
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
Isobutyl 2-(methylamino)benzoate65505-24-02-Methylpropyl 2-(methylamino)benzoateIsobutyl N-methylanthranilateBenzoic acid, 2-(methylamino)-, 2-methylpropyl esterisobutyl methyl anthranilateIsobutyl 2-N-methylaminobenzoateIO2PZH1T3A2-Methylpropyl 2-N-methylaminobenzoateEINECS 265-798-7FEMA NO. 4149DTXSID80867158
Show more names
ISOBUTYLN-METHYLANTHRANILATEIsobutyl-2-(methylamino)benzoatN-Methylanthranilic acid isobutyl ester2-(methylamino)-benzoic acid 2-methylpropyl ester
RefChem:791637DTXCID10815364265-798-7MFCD14586757iso-Butyl N-methyl anthranilateUNII-IO2PZH1T3AIsobutyl2-(Methylamino)benzoateIsobutyl 2-(methylamino)
Database identifiers
- CAS
65505-24-0- PubChem CID
- 522171
- DTXSID
DTXSID80867158- ChEBI
CHEBI:231992- UNII
- IO2PZH1T3A
- EC Number
- 265-798-7
- Nikkaji
- J307.422F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Fragrances
Fragrance substance (Isobutyl N-methylanthranylate) -> IFRA amendment 44
Fragrance Ingredient (Isobutyl N-methylanthranilate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Very slightly soluble in water
Soluble (in ethanol)
Physical DescriptionYellowish solid; Fruity grapefruit aroma
Physicochemical properties
- Boiling point
- 296.9 · 296.9±13.0 °C(Predicted)
- Density
- 1.053 · 1.053±0.06 g/cm3(Predicted)
- FEMA
- 4149 · 4149 | ISOBUTYL N-METHYLANTHRANILATE
- FLAVIS Number
- 9.769 · 09.769 | Isobutyl N-methylanthranilate
- storage temp.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
IFRA Fragrance Standards
Isobutyl N-methylanthranylate
Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester; Isobutyl 2-(methylamino)benzoate
IFRA_STD_214.pdf
44
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Specification: This material should be used only if it meets the criteria stated in the Standard
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzoic acid, 2-(methylamino)-, 2-methylpropyl ester: ACTIVE
Applications
DescriptionAlthough reported in the 1970 and 1975 NAS food additive surveys, no technical effect was reported.
Suppliers
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Related reactions
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Compound notes
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